3-({[(3-chlorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine

• ChemBase ID: 450369
• Molecular Formular: C17H22ClN3
• Molecular Mass: 303.82968
• Monoisotopic Mass: 303.1502254
• SMILES: c1(c(CNCc2cc(Cl)ccc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1cccc(c1)Cl)CC
• InChI: InChI=1S/C17H22ClN3/c1-3-21(4-2)17-15(8-6-10-20-17)13-19-12-14-7-5-9-16(18)11-14/h5-11,19H,3-4,12-13H2,1-2H3
• InChIKey: WESSZLZRZXLXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3-chlorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• IUPAC Traditional name: 3-({[(3-chlorophenyl)methyl]amino}methyl)-N,N-diethylpyridin-2-amine
• Synonyms: 3-{[(3-chlorobenzyl)amino]methyl}-N,N-diethyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3716646
• LogD (pH = 7.4): 3.1343107
• Log P: 4.0585575
• Molar Refractivity: 90.8058 cm^3
• Polarizability: 34.60137 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.66
• LOG S: -3.87
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 4